7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase ID: 517648
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H15N3O3S/c17-11-2-1-9(14-13(19)15-11)12(18)16-5-3-10-8(7-16)4-6-20-10/h4,6,9H,1-3,5,7H2,(H2,14,15,17,19)
• InChIKey: NBOWGEJLYFQSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• Synonyms: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08304512
• LogD (pH = 7.4): 0.08300848
• Log P: 0.08304559
• Molar Refractivity: 72.8685 cm^3
• Polarizability: 27.846876 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -1.81
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1